Search NASA⌕ Search

SEARCH · Search NASA

Results for “hexagonal geometry”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmZr4O9 by Materials Project

SmZr4O9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.68 Å. There are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.11–2.23 Å. In the second Zr+3.75+ site, Zr+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+ and three Zr+3.75+ atoms to form a mixture of edge and corner-sharing OSmZr3 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Zr+3.75+ atoms. In the third O2- site, O2- is bonded to four Zr+3.75+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Sm3+ and three Zr+3.75+ atoms to form a mixture of edge and corner-sharing OSmZr3 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr+3.75+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Co3Si5 by Materials Project

Lu2Co3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Lu–Si bond distances ranging from 2.84–3.13 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.32–2.61 Å. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.25–2.35 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Lu3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.49 Å) and two longer (2.72 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Lu3+ and four equivalent Co2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Lu3+, three Co2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three Co2+, and two Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Co3Si5 by Materials Project

Y2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Y–Si bond distances ranging from 2.84–3.08 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.34 Å) and two longer (2.55 Å) Co–Si bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.27–2.32 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Y3+, three Co2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Y3+, three Co2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.77 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Co3Si5 by Materials Project

U2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. U3+ is bonded in a 1-coordinate geometry to ten Si+2.40- atoms. There are a spread of U–Si bond distances ranging from 2.83–3.09 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.32 Å) and two longer (2.53 Å) Co–Si bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.26–2.35 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent U3+, three Co2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.46 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent U3+, three Co2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.79 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent U3+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Fe2H2O by Materials Project

Zr4Fe2H2O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent H and two equivalent O atoms. Both Zr–H bond lengths are 2.01 Å. Both Zr–O bond lengths are 2.39 Å. In the second Zr site, Zr is bonded in a distorted hexagonal planar geometry to six equivalent Fe atoms. All Zr–Fe bond lengths are 2.72 Å. Fe is bonded in a distorted single-bond geometry to three equivalent Zr and one H atom. The Fe–H bond length is 1.93 Å. H is bonded to three equivalent Zr and one Fe atom to form HZr3Fe tetrahedra that share corners with three equivalent HZr3Fe tetrahedra and edges with three equivalent OZr6 octahedra. O is bonded to six equivalent Zr atoms to form OZr6 octahedra that share corners with six equivalent OZr6 octahedra and edges with six equivalent HZr3Fe tetrahedra. The corner-sharing octahedral tilt angles are 40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb(PO4)2 by Materials Project

Li3Sb(PO4)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Li–O bond lengths are 2.30 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.55 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.55 Å) Li–O bond lengths. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.35 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.35 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Co3Si5 by Materials Project

Ho2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ho3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Ho–Si bond distances ranging from 2.83–3.07 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.34 Å) and two longer (2.54 Å) Co–Si bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.26–2.32 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Ho3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.49 Å) and two longer (2.76 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ho3+, three Co2+, and two equivalent Si+2.40- atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PaP2 by Materials Project

PaP2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pa4+ is bonded in a body-centered cubic geometry to eight P2- atoms. There are four shorter (2.87 Å) and four longer (2.88 Å) Pa–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a distorted hexagonal planar geometry to four equivalent Pa4+ and two equivalent P2- atoms. There are one shorter (2.27 Å) and one longer (2.48 Å) P–P bond lengths. In the second P2- site, P2- is bonded in a 6-coordinate geometry to four equivalent Pa4+ and two equivalent P2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Si5Ni3 by Materials Project

Er2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Er3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Er–Si bond distances ranging from 2.85–3.12 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.35 Å) and two longer (2.61 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.26–2.32 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Er3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.46 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Er3+, three Ni2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.15 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.07 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.05 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.93 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.14 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.21 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.14 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are one shorter (2.47 Å) and two longer (2.48 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are one shorter (2.42 Å) and one longer (2.58 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to two Mg2+ and four Si+1.33- atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 5-coordinate geometry to one Mg2+ and four Si+1.33- atoms. There are one shorter (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.63 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.57 Å. In the seventh Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.77 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are one shorter (2.49 Å) and one longer (2.56 Å) Si–Si bond lengths. In the ninth Si+1.33- site, Si+1.33- is bonded in a distorted hexagonal bipyramidal geometry to four Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.64 Å. In the tenth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Si5Ni3 by Materials Project

Tm2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tm3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Tm–Si bond distances ranging from 2.84–3.12 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.35 Å) and two longer (2.60 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.25–2.32 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Tm3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Tm3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.46 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Tm3+, three Ni2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Dy2Co3Si5 by Materials Project

Dy2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Dy3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Dy–Si bond distances ranging from 2.82–3.09 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.57 Å) Co–Si bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.26–2.32 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Co2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Dy3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.48 Å) and two longer (2.77 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Dy3+, three Co2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Co3Si5 by Materials Project

Tb2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tb3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Tb–Si bond distances ranging from 2.85–3.09 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.35 Å) and two longer (2.57 Å) Co–Si bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.33 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Co2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Tb3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.50 Å) and two longer (2.78 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Tb3+, three Co2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Co3Si5 by Materials Project

Ce2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Ce–Si bond distances ranging from 2.89–3.14 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.64 Å) Co–Si bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.37 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Co2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Ce3+, three Co2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.49 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ce3+, three Co2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Si5Pd3 by Materials Project

Sm2Pd3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sm–Si bond distances ranging from 3.07–3.25 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.51 Å) and two longer (2.64 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Pd–Si bond distances ranging from 2.41–2.46 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Sm3+, three Pd2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sm3+, three Pd2+, and two equivalent Si+2.40- atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Si5Ni3 by Materials Project

Nd2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Nd–Si bond distances ranging from 2.95–3.15 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.40 Å) and two longer (2.65 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are one shorter (2.34 Å) and four longer (2.36 Å) Ni–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Nd3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Nd3+, three Ni2+, and two equivalent Si+2.40- atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Si5Ni3 by Materials Project

Sm2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sm–Si bond distances ranging from 2.91–3.13 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.36 Å) and two longer (2.66 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are three shorter (2.32 Å) and two longer (2.33 Å) Ni–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Sm3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.49 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sm3+, three Ni2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSiMo by Materials Project

FeMoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.69–2.80 Å. In the second Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are six shorter (2.75 Å) and one longer (2.78 Å) Mo–Si bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to two equivalent Fe2+ and four Si4- atoms. Both Fe–Fe bond lengths are 2.40 Å. There are three shorter (2.30 Å) and one longer (2.36 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four Fe2+ and two equivalent Si4- atoms. There are one shorter (2.34 Å) and one longer (2.47 Å) Fe–Fe bond lengths. There are one shorter (2.35 Å) and one longer (2.45 Å) Fe–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Mo2+ and six Fe2+ atoms to form SiFe6Mo6 cuboctahedra that share corners with fourteen SiFe6Mo6 cuboctahedra, edges with six SiFe6Mo6 cuboctahedra, and faces with four equivalent SiFe2Si4Mo6 cuboctahedra. In the second Si4- site, Si4- is bonded to six Mo2+, two equivalent Fe2+, and four Si4- atoms to form SiFe2Si4Mo6 cuboctahedra that share corners with eight SiFe6Mo6 cuboctahedra, edges with two equivalent SiFe2Si4Mo6 cuboctahedra, and faces with ten SiFe6Mo6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.38–2.43 Å. In the third Si4- site, Si4- is bonded to six Mo2+, two equivalent Fe2+, and four equivalent Si4- atoms to form SiFe2Si4Mo6 cuboctahedra that share corners with six SiFe6Mo6 cuboctahedra, edges with six SiFe6Mo6 cuboctahedra, and faces with eight equivalent SiFe2Si4Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗